Structure Database (LMSD)

OH O
Common Name
Isotridecanoic acid
Systematic Name
11-methyl-dodecanoic acid
Synonyms
  • 11-methyllauric acid
  • Isoundecylic acid
LM ID
LMFA01020006
Formula
C13H26O2
Exact Mass
Calculate m/z
214.19328
Sum Composition
FA 13:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
SIOLDWZBFABPJU-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C13H26O2/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)
SMILES (Click to copy)
C(C(C)C)CCCCCCCCC(=O)O

References

Other Databases

CHEBI ID
77359
LIPIDBANK ID
DFA0231
PubChem CID
33002
SwissLipids ID
SLM:000001197

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 0
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 248.40
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.24
Molar Refractivity 64.03

Admin

Created at
-
Updated at
-